4-(1H-pyrazol-1-yl)-6-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 431538
• 分子式: C18H18N8S
• 平均质量: 378.45412
• 单一同位素质量: 378.13751362
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2cc(n3nccc3)ncn2)CC1
• Canonical SMILES: c1nc(cc(n1)n1cccn1)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H18N8S/c1-5-21-25(6-1)18-10-17(19-13-20-18)24-7-2-15(3-8-24)26-11-16(22-23-26)14-4-9-27-12-14/h1,4-6,9-13,15H,2-3,7-8H2
• InChIKey: BNDKHLMBCBMNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-6-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-(pyrazol-1-yl)-6-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-(1H-pyrazol-1-yl)-6-{4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7535324
• LogD (pH = 7.4): 3.0961082
• Log P: 3.1028972
• 摩尔折射率: 116.791 cm^3
• 极化性: 39.631134 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4